5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

C22H21ClFN5O2 — CID 59354582

About 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354582) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 59354582
• Molecular Formula: C22H21ClFN5O2
• Molecular Weight: 441.89 g/mol
• Exact Mass: 441.14
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: CC1CCC(C)N1c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1
• InChI: InChI=1S/C22H21ClFN5O2/c1-12-3-4-13(2)29(12)20-17(14-7-15(21(30)31)10-25-9-14)11-26-22(28-20)27-16-5-6-19(24)18(23)8-16/h5-13H,3-4H2,1-2H3,(H,30,31)(H,26,27,28)
• InChIKey: URTHPMTVEGZACA-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354582) is 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is CC1CCC(C)N1c1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1cncc(C(=O)O)c1.

What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is URTHPMTVEGZACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-12-3-4-13(2)29(12)20-17(14-7-15(21(30)31)10-25-9-14)11-26-22(28-20)27-16-5-6-19(24)18(23)8-16/h5-13H,3-4H2,1-2H3,(H,30,31)(H,26,27,28).

What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?

5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 441.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).